ergo
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Code for determining extent of basis functions, for 1-electron integral evaluation. More...
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "basis_func_extent_1el.h"
#include "output.h"
#include "pi.h"
#include "exponent_list.h"
Functions | |
int | compute_extent_for_all_basis_funcs_1el (const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxCharge, ergo_real threshold) |
Code for determining extent of basis functions, for 1-electron integral evaluation.
int compute_extent_for_all_basis_funcs_1el | ( | const BasisInfoStruct & | basisInfo, |
ergo_real * | basisFuncExtentList, | ||
ergo_real | maxCharge, | ||
ergo_real | threshold | ||
) |
References BasisInfoStruct::basisFuncList, DistributionSpecStruct::coeff, do_output(), DistributionSpecStruct::exponent, unique_exponent_struct::exponent, ExponentList::get_list_of_available_exponents(), ExponentList::list, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, unique_exponent_struct::maxAbsCoeff, BasisInfoStruct::noOfBasisFuncs, ExponentList::noOfExponents, BasisFuncStruct::noOfSimplePrimitives, pi, BasisFuncStruct::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, template_blas_fabs(), template_blas_log(), and template_blas_sqrt().
Referenced by get_basis_func_pair_list_1el_for_V().